(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

Formula:C18H19N3O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.

MolName	(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
MolecularFormula	C18H19N3O5S
Smiles	[O-][N+](c1ccc(/C=C(/C(N2CC(N3CCCCCC3)=O)=O)\SC2=O)cc1)=O
InChI	InChI=1S/C18H19N3O5S/c22-16(19-9-3-1-2-4-10-19)12-20-17(23)15(27-18(20)24)11-13-5-7-14(8-6-13)21(25)26/h5-8,11H,1-4,9-10,12H2
InChIK	NTKZDAGVNYORQP-UHFFFAOYSA-N
TotalMolweight	389.431
Molweight	389.431
MonoisotopicMass	389.104542
CLogP	1.6459
CLogS	-3.878
H Acceptors	8
TotalSurfaceArea	282.3
Relative PSA	0.33344
PolarSurfaceArea	128.81
Druglikeness	-4.4163
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; limit! methylene-thiazolidine-2,4-dione
Shape Index	0.59259
Fragments	1
Non HAtoms	27
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	9
Symmetricatoms	5
Amides	2
AcidicOxygens	1
StereoCon

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